GENERAL INFO

Title: 000086881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -725.176260076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5866 -0.6808 -0.0171 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8581 -87.9295 -89.0805 -17.1313 -0.3668 0.0636

JOB |

Energies

Energy Value Units
SCF Done: -725.176259215 Eh
Zero-point correction 0.186230 Eh
Thermal correction to Energy 0.200594 Eh
Thermal correction to Enthalpy 0.201539 Eh
Thermal correction to Gibbs Free Energy 0.143150 Eh
Sum of electronic and zero-point Energies -724.990029 Eh
Sum of electronic and thermal Energies -724.975665 Eh
Sum of electronic and thermal Enthalpies -724.974721 Eh
Sum of electronic and thermal Free Energies -725.033109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5952 -0.6607 0.0025 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5069 -88.3704 -89.0828 16.9493 -0.0047 -0.0006

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